NWChem: Difference between revisions
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==References== | ==References== | ||
#[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)] | #[http://dx.doi.org/10.1016/S0010-4655(00)00065-5 Ricky A. Kendall, Edoardo Aprà, David E. Bernholdt, Eric J. Bylaska, Michel Dupuis, George I. Fann, Robert J. Harrison, Jialin Ju, Jeffrey A. Nichols, Jarek Nieplocha, T. P. Straatsma1, Theresa L. Windus1 and Adrian T. Wong "High performance computational chemistry: An overview of NWChem a distributed parallel application", Computer Physics Communications '''128''' pp. 260-283 (2000)] | ||
[[Category: Materials | [[Category: Materials modelling and computer simulation codes]] | ||
Revision as of 20:00, 30 October 2007
NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL).